6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C52H54BClN14O4 — CID 159942385

IUPAC6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[C-]#[N+]c1ccc(Nc2cc(-c3ccc4cnn(C)c4c3)nc(N3CCOCC3)n2)cc1.[C-]#[N+]c1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21N7O.C15H14ClN5O.C14H19BN2O2/c1-24-18-5-7-19(8-6-18)26-22-14-20(27-23(28-22)30-9-11-31-12-10-30)16-3-4-17-15-25-29(2)21(17)13-16;1-17-11-2-4-12(5-3-11)18-14-10-13(16)19-15(20-14)21-6-8-22-9-7-21;1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-16-17(5)12(10)8-11/h3-8,13-15H,9-12H2,2H3,(H,26,27,28);2-5,10H,6-9H2,(H,18,19,20);6-9H,1-5H3
InChIKeyOBAVLHHEHKQXAX-UHFFFAOYSA-N
MW985.36 g/mol
LogP9.29
Rot. Bonds8

About 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159942385) has the molecular formula C52H54BClN14O4 and a molecular weight of 985.36 g/mol. Its IUPAC name is 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID159942385
Molecular FormulaC52H54BClN14O4
Molecular Weight985.36 g/mol
Exact Mass984.42
IUPAC Name6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[C-]#[N+]c1ccc(Nc2cc(-c3ccc4cnn(C)c4c3)nc(N3CCOCC3)n2)cc1.[C-]#[N+]c1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21N7O.C15H14ClN5O.C14H19BN2O2/c1-24-18-5-7-19(8-6-18)26-22-14-20(27-23(28-22)30-9-11-31-12-10-30)16-3-4-17-15-25-29(2)21(17)13-16;1-17-11-2-4-12(5-3-11)18-14-10-13(16)19-15(20-14)21-6-8-22-9-7-21;1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-16-17(5)12(10)8-11/h3-8,13-15H,9-12H2,2H3,(H,26,27,28);2-5,10H,6-9H2,(H,18,19,20);6-9H,1-5H3
InChIKeyOBAVLHHEHKQXAX-UHFFFAOYSA-N
XLogP9.29
TPSA163.38 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.36
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole with MolForge

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Related Compounds

6-(6-Chloro-4-methyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazole;2,6-dichloro-4-(trifluoromethyl)pyridine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159172760
6-(2-Chloropyrimidin-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2,4-dichloropyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
CID 159266282
4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
CID 165079530
3-[1-[(2-Chlorophenyl)methyl]indazol-6-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68459711
3-[1-[(3-Chlorophenyl)methyl]indazol-6-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68460353
3-[1-[(2-Chlorophenyl)methyl]indol-6-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68460777
1-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]indol-5-amine
CID 121272091
1,3-dimethyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine
CID 121272097
N-(4-chlorophenyl)-6-[1-(2-methoxyethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272119
6-(1-methylindazol-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272146
6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-N-[4-(3-methylpyrazol-1-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272147
N-[4-(1-methylimidazol-2-yl)phenyl]-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272148

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159942385) is 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[C-]#[N+]c1ccc(Nc2cc(-c3ccc4cnn(C)c4c3)nc(N3CCOCC3)n2)cc1.[C-]#[N+]c1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is OBAVLHHEHKQXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O.C15H14ClN5O.C14H19BN2O2/c1-24-18-5-7-19(8-6-18)26-22-14-20(27-23(28-22)30-9-11-31-12-10-30)16-3-4-17-15-25-29(2)21(17)13-16;1-17-11-2-4-12(5-3-11)18-14-10-13(16)19-15(20-14)21-6-8-22-9-7-21;1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-16-17(5)12(10)8-11/h3-8,13-15H,9-12H2,2H3,(H,26,27,28);2-5,10H,6-9H2,(H,18,19,20);6-9H,1-5H3.
What are the key properties of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 985.36 g/mol, XLogP of 9.29, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-isocyanophenyl)-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159942385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).